3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol

C13H19NO3 — CID 114756017

IUPAC3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol
SMILESOCCC1(CNCc2cccc(O)c2O)CC1
InChIInChI=1S/C13H19NO3/c15-7-6-13(4-5-13)9-14-8-10-2-1-3-11(16)12(10)17/h1-3,14-17H,4-9H2
InChIKeyLZCRUKFKMPPPQC-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.35
Rot. Bonds6

About 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol

3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol (PubChem CID 114756017) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol
PubChem CID114756017
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol
SMILESOCCC1(CNCc2cccc(O)c2O)CC1
InChIInChI=1S/C13H19NO3/c15-7-6-13(4-5-13)9-14-8-10-2-1-3-11(16)12(10)17/h1-3,14-17H,4-9H2
InChIKeyLZCRUKFKMPPPQC-UHFFFAOYSA-N
XLogP1.35
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol with MolForge

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Related Compounds

2-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-6-methoxyphenol
CID 114750189
3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol
CID 103953663
2-[1-[(1H-indol-4-ylmethylamino)methyl]cyclopropyl]ethanol
CID 114750289
4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol
CID 113357947
2-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzonitrile
CID 104954545
2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol
CID 103735468
3-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzene-1,2-diol
CID 105415267
2-[1-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114750045
2-[1-[[(2-propan-2-yloxyphenyl)methylamino]methyl]cyclopropyl]ethanol
CID 114750185
2-[1-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclopropyl]ethanol
CID 104954541
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
2-[1-[[(5-bromoquinolin-8-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114750052

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol (CID 114756017) is 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol is OCCC1(CNCc2cccc(O)c2O)CC1.
What is the InChIKey of 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol?
The InChIKey is LZCRUKFKMPPPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c15-7-6-13(4-5-13)9-14-8-10-2-1-3-11(16)12(10)17/h1-3,14-17H,4-9H2.
What are the key properties of 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol?
3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol has a molecular weight of 237.30 g/mol, XLogP of 1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 114756017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).